1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea

C86H155N7O51S6 — CID 89041327

About 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea

1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea (PubChem CID 89041327) has the molecular formula C86H155N7O51S6 and a molecular weight of 2295.59 g/mol. Its IUPAC name is 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea
• PubChem CID: 89041327
• Molecular Formula: C86H155N7O51S6
• Molecular Weight: 2295.59 g/mol
• Exact Mass: 2293.81
• IUPAC Name: 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea
• SMILES: CO[C@H]1OC(CO)C(O[C@H]2OC(CNC(=S)NCCN(CCNC(=S)NCC3O[C@H](OC4C(CO)O[C@H](OC)C(O)[C@H]4O)C(O)[C@@H](O)C3C)CCNC(=S)NC(COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)(COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)C(C)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C86H155N7O51S6/c1-33-35(130-75(58(115)45(33)102)140-68-40(25-97)135-73(125-3)63(120)53(68)110)20-90-83(145)87-8-11-93(12-9-88-84(146)91-21-36-34(2)46(103)59(116)76(131-36)141-69-41(26-98)136-74(126-4)64(121)54(69)111)13-10-89-85(147)92-86(30-127-14-5-17-148-80-65(122)55(112)70(42(27-99)137-80)142-77-60(117)50(107)47(104)37(22-94)132-77,31-128-15-6-18-149-81-66(123)56(113)71(43(28-100)138-81)143-78-61(118)51(108)48(105)38(23-95)133-78)32-129-16-7-19-150-82-67(124)57(114)72(44(29-101)139-82)144-79-62(119)52(109)49(106)39(24-96)134-79/h33-82,94-124H,5-32H2,1-4H3,(H2,87,90,145)(H2,88,91,146)(H2,89,92,147)/t33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70+,71+,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,86?/m0/s1
• InChIKey: HLVSSYDWEHBIOM-CNTCECLWSA-N
• XLogP: -19.18
• TPSA: 887.15 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 58
• Rotatable Bonds: 55
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.59
LogP ≤ 5	-19.18
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea?

The IUPAC name of 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea (CID 89041327) is 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea.

What is the SMILES notation for 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea?

The canonical SMILES for 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea is CO[C@H]1OC(CO)C(O[C@H]2OC(CNC(=S)NCCN(CCNC(=S)NCC3O[C@H](OC4C(CO)O[C@H](OC)C(O)[C@H]4O)C(O)[C@@H](O)C3C)CCNC(=S)NC(COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)(COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)COCCCS[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3O)C(C)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea?

The InChIKey is HLVSSYDWEHBIOM-CNTCECLWSA-N. The full InChI is InChI=1S/C86H155N7O51S6/c1-33-35(130-75(58(115)45(33)102)140-68-40(25-97)135-73(125-3)63(120)53(68)110)20-90-83(145)87-8-11-93(12-9-88-84(146)91-21-36-34(2)46(103)59(116)76(131-36)141-69-41(26-98)136-74(126-4)64(121)54(69)111)13-10-89-85(147)92-86(30-127-14-5-17-148-80-65(122)55(112)70(42(27-99)137-80)142-77-60(117)50(107)47(104)37(22-94)132-77,31-128-15-6-18-149-81-66(123)56(113)71(43(28-100)138-81)143-78-61(118)51(108)48(105)38(23-95)133-78)32-129-16-7-19-150-82-67(124)57(114)72(44(29-101)139-82)144-79-62(119)52(109)49(106)39(24-96)134-79/h33-82,94-124H,5-32H2,1-4H3,(H2,87,90,145)(H2,88,91,146)(H2,89,92,147)/t33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70+,71+,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,86?/m0/s1.

What are the key properties of 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea?

1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea has a molecular weight of 2295.59 g/mol, XLogP of -19.18, 55 rotatable bonds, 37 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis[2-[[(4S,6R)-6-[(4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[1,3-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxy]-2-[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]propan-2-yl]thiourea is sourced from PubChem (CID 89041327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).